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Na5CeHg6

Alexandria ALEX

Alex-ID: agm006109902 · Space group: Cmmm (#65)

Basic Information

Formula
Na5CeHg6
Alex-ID
agm006109902
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
318.37
ų
Cell a
5.3528
Å
Cell b
7.4982
Å
Cell c
8.3516
Å
α angle
90.01
°
β angle
71.77
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5CeHg6
Na
5.00 · 41.7%
Hg
6.00 · 50.0%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-17.1497
eV
Raw total energy
-17.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.2461
Total magnetisation
1.2947
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Na3Hg2 CeHg2 NaHg

Computed at

2023-09-17 22:50:43.894019

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006109902).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006109902
data_agm006109902
_cell_length_a     5.35285
_cell_length_b     7.49823
_cell_length_c     8.35160
_cell_angle_alpha  90.01171
_cell_angle_beta   71.76523
_cell_angle_gamma  90.00937
_cell_volume       318.37384
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.66323 0.50005 0.67240 1.00000
  Na2 Na 0.32643 0.00013 0.34869 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.67357 0.99987 0.65131 1.00000
  Na5 Na 0.33677 0.49995 0.32760 1.00000
  Hg1 Hg 0.83828 0.73896 0.32534 1.00000
  Hg2 Hg 0.83801 0.26151 0.32558 1.00000
  Hg3 Hg 0.50023 0.23759 0.99941 1.00000
  Hg4 Hg 0.49977 0.76241 0.00059 1.00000
  Hg5 Hg 0.16199 0.73849 0.67442 1.00000
  Hg6 Hg 0.16172 0.26104 0.67466 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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